(4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-hydroxyoxan-2-one

C32H48O5Si — CID 46844802

IUPAC(4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-hydroxyoxan-2-one
SMILESCCC[C@H](C[C@@H](C[C@@H](C)C[C@H]1C[C@H](O)CC(=O)O1)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H48O5Si/c1-7-14-26(23-27(35-6)19-24(2)20-28-21-25(33)22-31(34)36-28)37-38(32(3,4)5,29-15-10-8-11-16-29)30-17-12-9-13-18-30/h8-13,15-18,24-28,33H,7,14,19-23H2,1-6H3/t24-,25+,26-,27-,28+/m1/s1
InChIKeyYYEITHNRWNTTPP-QLHPUIKHSA-N
MW540.82 g/mol
LogP5.62
Rot. Bonds13

About (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-hydroxyoxan-2-one

(4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-hydroxyoxan-2-one (PubChem CID 46844802) has the molecular formula C32H48O5Si and a molecular weight of 540.82 g/mol. Its IUPAC name is (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-hydroxyoxan-2-one
PubChem CID46844802
Molecular FormulaC32H48O5Si
Molecular Weight540.82 g/mol
Exact Mass540.33
IUPAC Name(4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-hydroxyoxan-2-one
SMILESCCC[C@H](C[C@@H](C[C@@H](C)C[C@H]1C[C@H](O)CC(=O)O1)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H48O5Si/c1-7-14-26(23-27(35-6)19-24(2)20-28-21-25(33)22-31(34)36-28)37-38(32(3,4)5,29-15-10-8-11-16-29)30-17-12-9-13-18-30/h8-13,15-18,24-28,33H,7,14,19-23H2,1-6H3/t24-,25+,26-,27-,28+/m1/s1
InChIKeyYYEITHNRWNTTPP-QLHPUIKHSA-N
XLogP5.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.82
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-hydroxyoxan-2-one (CID 46844802) is (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-hydroxyoxan-2-one is CCC[C@H](C[C@@H](C[C@@H](C)C[C@H]1C[C@H](O)CC(=O)O1)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-hydroxyoxan-2-one?
The InChIKey is YYEITHNRWNTTPP-QLHPUIKHSA-N. The full InChI is InChI=1S/C32H48O5Si/c1-7-14-26(23-27(35-6)19-24(2)20-28-21-25(33)22-31(34)36-28)37-38(32(3,4)5,29-15-10-8-11-16-29)30-17-12-9-13-18-30/h8-13,15-18,24-28,33H,7,14,19-23H2,1-6H3/t24-,25+,26-,27-,28+/m1/s1.
What are the key properties of (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-hydroxyoxan-2-one?
(4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-hydroxyoxan-2-one has a molecular weight of 540.82 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 46844802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).